benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate

C13H17NO2S — CID 174934341

IUPACbenzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC1(C)CN(C(=O)OCc2ccccc2)CS1
InChIInChI=1S/C13H17NO2S/c1-13(2)9-14(10-17-13)12(15)16-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyDMILTYHMDCNEDP-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.11
Rot. Bonds2

About benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate

benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate (PubChem CID 174934341) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate
PubChem CID174934341
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namebenzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC1(C)CN(C(=O)OCc2ccccc2)CS1
InChIInChI=1S/C13H17NO2S/c1-13(2)9-14(10-17-13)12(15)16-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyDMILTYHMDCNEDP-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 91666202
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benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 22278861
(3R)-3-methyl-4-methylidene-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68862416
benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 71304130
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
CID 167741929
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345

Frequently Asked Questions

What is the IUPAC name of benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate (CID 174934341) is benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate is CC1(C)CN(C(=O)OCc2ccccc2)CS1.
What is the InChIKey of benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is DMILTYHMDCNEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(2)9-14(10-17-13)12(15)16-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate?
benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 251.35 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 174934341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).